Geometry & MOs

Info

ID:	54373
PubChem CID:	17137087
Reduced:	BrO2S2N5H16C19 (1)
Stoich.:	AB2C2D5E16F19 (1)
Weight, g/mol:	413.127009
ΔH_f, kcal/mol:	55.18
Dipole, Da:	6.84
IP(EA), eV:	-9.34(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,7-trimethylpurine-2,6-dione

Drug info:

PubChemData

Smile

COCC1=NN=C(N1C2=CC=CC=C2)SCC(=O)NC3=NC4=C(S3)C=C(C=C4)Br

DOS

IR

Vibrations